N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,1,3-trimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

• ChemBase ID: 578954
• Molecular Formular: C15H22N6S
• Molecular Mass: 318.44038
• Monoisotopic Mass: 318.16266573
• SMILES: c12nc(sc1c(nn2C)C)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CN(c1sc2c(n1)n(nc2C)C)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C15H22N6S/c1-9-12-13(21(6)19-9)16-14(22-12)20(5)8-10-7-11(18-17-10)15(2,3)4/h7H,8H2,1-6H3,(H,17,18)
• InChIKey: UOPIYWVAIPBTOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,1,3-trimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine
• IUPAC Traditional name: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N,1,3-trimethylpyrazolo[3,4-d][1,3]thiazol-5-amine
• Synonyms: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,1,3-trimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.413899
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3549187
• LogD (pH = 7.4): 3.3555653
• Log P: 3.3555737
• Molar Refractivity: 101.199 cm^3
• Polarizability: 33.800735 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.7
• LOG S: -3.83
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4